7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine

About 7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine

7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine (PubChem CID 167166046) has the molecular formula C25H30F3N4OP and a molecular weight of 490.51 g/mol. Its IUPAC name is 7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine.

Molecular Properties

Compound Name	7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
PubChem CID	167166046
Molecular Formula	C25H30F3N4OP
Molecular Weight	490.51 g/mol
Exact Mass	490.21
IUPAC Name	7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
SMILES	Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(P(C)(C)=O)c(NCC3CC3)cc2n1
InChI	InChI=1S/C25H30F3N4OP/c1-14-18(7-6-8-20(14)25(26,27)28)15(2)30-24-19-11-23(34(4,5)33)22(29-13-17-9-10-17)12-21(19)31-16(3)32-24/h6-8,11-12,15,17,29H,9-10,13H2,1-5H3,(H,30,31,32)/t15-/m1/s1
InChIKey	UDTQRECOGWYDRF-OAHLLOKOSA-N
XLogP	6.51
TPSA	66.91 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine?

The IUPAC name of 7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine (CID 167166046) is 7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine.

What is the SMILES notation for 7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine?

The canonical SMILES for 7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(P(C)(C)=O)c(NCC3CC3)cc2n1.

What is the InChIKey of 7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine?

The InChIKey is UDTQRECOGWYDRF-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H30F3N4OP/c1-14-18(7-6-8-20(14)25(26,27)28)15(2)30-24-19-11-23(34(4,5)33)22(29-13-17-9-10-17)12-21(19)31-16(3)32-24/h6-8,11-12,15,17,29H,9-10,13H2,1-5H3,(H,30,31,32)/t15-/m1/s1.

What are the key properties of 7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine?

7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine has a molecular weight of 490.51 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine is sourced from PubChem (CID 167166046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).